Phoratoxin B (reduced) 46

基本情報

CAS: 86596-04-5
標準SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CSSC[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc4ccc(O)cc4)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N3)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O)CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCCN)C(=O)N2
InChIKey: WPRNWBUVGKWTNS-TYTKTJGNSA-N
分子式: C204H324N64O63S6
平均分子量: 4,874 g/mol
単同位体質量: 4,870.2440947

優先名称: Phoratoxin B (reduced) 46
IUPAC: (3S)-3-[[(1R,4S,7S,8aS,10S,11aS,13S,17aS,19R,20aS,22S,25S,28S,31S,37S,40S,43R,48R,51R,57S,60S,63S,66S,69S,72S,75S,78S,81S,84S,87S,90R,93S,96S)-22,40-bis(4-aminobutyl)-75,84-bis(2-amino-2-oxoethyl)-96-benzyl-20a,25,28,78-tetrakis[(2S)-butan-2-yl]-11a,72,93-tris(3-carbamimidamidopropyl)-48-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxypropanoyl]amino]-37,60,63,66,87-pentakis[(1R)-1-hydroxyethyl]-8a,13,31-tris(hydroxymethyl)-81-[(4-hydroxyphenyl)methyl]-4,69-dimethyl-7,10-bis(2-methylpropyl)-a,2,3a,5,6a,8,9a,11,12a,14,17,18a,20,21a,23,26,29,32,35,38,41,49,52,58,61,64,67,70,73,76,79,82,85,88,91,94,97-heptatriacontaoxo-24a,25a,28a,29a,45,46-hexathia-1a,3,4a,6,7a,9,10a,12,13a,15,18,19a,21,22a,24,27,30,33,36,39,42,50,53,59,62,65,68,71,74,77,80,83,86,89,92,95,98-heptatriacontazapentacyclo[88.32.4.419,51.053,57.0113,117]triacontahectane-43-carbonyl]amino]-4-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1,4-dioxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

Phoratoxin B (reduced) 4686596-04-5

読み込み中…

CAS: 86596-04-5
標準SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CSSC[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc4ccc(O)cc4)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N3)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O)CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCCN)C(=O)N2
InChIKey: WPRNWBUVGKWTNS-TYTKTJGNSA-N
分子式: C204H324N64O63S6
平均分子量: 4,874 g/mol
単同位体質量: 4,870.2440947

優先名称: Phoratoxin B (reduced) 46
IUPAC: (3S)-3-[[(1R,4S,7S,8aS,10S,11aS,13S,17aS,19R,20aS,22S,25S,28S,31S,37S,40S,43R,48R,51R,57S,60S,63S,66S,69S,72S,75S,78S,81S,84S,87S,90R,93S,96S)-22,40-bis(4-aminobutyl)-75,84-bis(2-amino-2-oxoethyl)-96-benzyl-20a,25,28,78-tetrakis[(2S)-butan-2-yl]-11a,72,93-tris(3-carbamimidamidopropyl)-48-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxypropanoyl]amino]-37,60,63,66,87-pentakis[(1R)-1-hydroxyethyl]-8a,13,31-tris(hydroxymethyl)-81-[(4-hydroxyphenyl)methyl]-4,69-dimethyl-7,10-bis(2-methylpropyl)-a,2,3a,5,6a,8,9a,11,12a,14,17,18a,20,21a,23,26,29,32,35,38,41,49,52,58,61,64,67,70,73,76,79,82,85,88,91,94,97-heptatriacontaoxo-24a,25a,28a,29a,45,46-hexathia-1a,3,4a,6,7a,9,10a,12,13a,15,18,19a,21,22a,24,27,30,33,36,39,42,50,53,59,62,65,68,71,74,77,80,83,86,89,92,95,98-heptatriacontazapentacyclo[88.32.4.419,51.053,57.0113,117]triacontahectane-43-carbonyl]amino]-4-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1,4-dioxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

Phoratoxin B (reduced) 4686596-04-5

読み込み中…